[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate

C12H14O5 — CID 11096654

IUPAC[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@@]12OC[C@@H]3C[C@@H](C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C12H14O5/c1-6(13)17-9-4-7-3-8-5-16-12(15-2,10(8)9)11(7)14/h4,7-8,10H,3,5H2,1-2H3/t7-,8-,10+,12+/m0/s1
InChIKeyONUPZYLRYBRWEW-ZOWUKKRWSA-N
MW238.24 g/mol
LogP0.64
Rot. Bonds2

About [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate

[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (PubChem CID 11096654) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
PubChem CID11096654
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
SMILESCO[C@@]12OC[C@@H]3C[C@@H](C=C(OC(C)=O)[C@@H]31)C2=O
InChIInChI=1S/C12H14O5/c1-6(13)17-9-4-7-3-8-5-16-12(15-2,10(8)9)11(7)14/h4,7-8,10H,3,5H2,1-2H3/t7-,8-,10+,12+/m0/s1
InChIKeyONUPZYLRYBRWEW-ZOWUKKRWSA-N
XLogP0.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The IUPAC name of [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate (CID 11096654) is [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate.
What is the SMILES notation for [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The canonical SMILES for [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is CO[C@@]12OC[C@@H]3C[C@@H](C=C(OC(C)=O)[C@@H]31)C2=O.
What is the InChIKey of [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
The InChIKey is ONUPZYLRYBRWEW-ZOWUKKRWSA-N. The full InChI is InChI=1S/C12H14O5/c1-6(13)17-9-4-7-3-8-5-16-12(15-2,10(8)9)11(7)14/h4,7-8,10H,3,5H2,1-2H3/t7-,8-,10+,12+/m0/s1.
What are the key properties of [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate?
[(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate has a molecular weight of 238.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R,7R)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate is sourced from PubChem (CID 11096654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).